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9XC

9XC
Name:	3,5-bis(azanyl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
Formula:	C12 H15 N9 O3
SMILES:	COc1ncc(c(OC)n1)c2nc(c(N)nc2N)C(=O)NC(N)=N
InChi:	InChI=1S/C12H15N9O3/c1-23-10-4(3-17-12(21-10)24-2)5-7(13)19-8(14)6(18-5)9(22)20-11(15)16/h3H,1-2H3,(H4,13,14,19)(H4,15,16,20,22)
Definition date:	2018-08-22
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3,5-bis(azanyl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide

9XF

9XF
Name:	3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide
Formula:	C14 H13 N7 O2
SMILES:	NC(=N)NC(=O)c1nc(c(N)nc1N)c2oc3ccccc3c2
InChi:	InChI=1S/C14H13N7O2/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)
Definition date:	2018-08-22
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-2-carboxamide

BO0

BO0
Name:	(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol
Formula:	C7 H12 O4
SMILES:	OC[CH]1C[CH]2O[CH]2[CH](O)[CH]1O
InChi:	InChI=1S/C7H12O4/c8-2-3-1-4-7(11-4)6(10)5(3)9/h3-10H,1-2H2/t3-,4-,5-,6+,7-/m1/s1
Definition date:	2018-03-06
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol

CQF

CQF
Name:	(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
Formula:	C22 H21 Cl N6
SMILES:	Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[CH](Nc5ccc(Cl)cc5)c3c2
InChi:	InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1
Definition date:	2019-05-13
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

622

622
Name:	6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
Formula:	C21 H19 F2 N5 O
SMILES:	c1(cc2c(nc1)ncc2Cc4c(nc(NCc3c(OC)ncc(c3)F)cc4)F)C
InChi:	InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)
Definition date:	2018-11-15
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

E9K

E9K
Name:	(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
Formula:	C7 H13 N O3
SMILES:	OC[CH]1C[CH]2N[CH]2[CH](O)[CH]1O
InChi:	InChI=1S/C7H13NO3/c9-2-3-1-4-5(8-4)7(11)6(3)10/h3-11H,1-2H2/t3-,4-,5-,6-,7-/m1/s1
Definition date:	2018-03-06
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol

AWU

AWU
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
Formula:	C15 H24 N2 O16 P2
SMILES:	C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1
Definition date:	2018-12-04
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate

FU8

FU8
Name:	dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)
Formula:	C7 H4 Fe2 N2 O3 S2
SMILES:	O=C1[Fe](SCCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
InChi:	InChI=1S/C2H4S2.2CN.3CO.2Fe/c3-1-2-4
Definition date:	2018-07-27
Last modified:	2019-09-13
Release date:	2019-09-18

G4E

G4E
Name:	~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine
Formula:	C21 H19 N5 O
SMILES:	Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
InChi:	InChI=1S/C21H19N5O/c1-14-4-3-5-19(15(14)2)23-21-24-20(25-26-21)16-6-8-17(9-7-16)27-18-10-12-22-13-11-18/h3-13H,1-2H3,(H2,23,24,25,26)
Definition date:	2018-08-24
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine

GSR

GSR
Name:	2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
Formula:	C18 H22 N5 O8 P
SMILES:	O=C2c3ncn(c3N=C(NC(c1ccccc1)CO)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:	InChI=1S/C18H22N5O8P/c24-7-11(10-4-2-1-3-5-10)20-18-21-16-15(17(26)22-18)19-9-23(16)14-6-12(25)13(31-14)8-30-32(27,28)29/h1-5,9,11-14,24-25H,6-8H2,(H2,27,28,29)(H2,20,21,22,26)/t11-,12-,13+,14+/m0/s1
Definition date:	1999-07-08
Last modified:	2019-09-13
Identifier:	2'-deoxy-N-[(1R)-2-hydroxy-1-phenylethyl]guanosine 5'-(dihydrogen phosphate)

GSS

GSS
Name:	2'-DEOXY-N2-(S)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
Formula:	C18 H22 N5 O8 P
SMILES:	O=C2c3ncn(c3N=C(NC(c1ccccc1)CO)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:	InChI=1S/C18H22N5O8P/c24-7-11(10-4-2-1-3-5-10)20-18-21-16-15(17(26)22-18)19-9-23(16)14-6-12(25)13(31-14)8-30-32(27,28)29/h1-5,9,11-14,24-25H,6-8H2,(H2,27,28,29)(H2,20,21,22,26)/t11-,12+,13-,14-/m1/s1
Definition date:	1999-07-08
Last modified:	2019-09-13
Identifier:	2'-deoxy-N-[(1S)-2-hydroxy-1-phenylethyl]guanosine 5'-(dihydrogen phosphate)

HHJ

HHJ
Name:	5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine
Formula:	C21 H23 N7 O6
SMILES:	O=C5N=C(N)Nc1c5ncn1C2OC(C(O)C2O)COC(=O)NCCc4c3ccccc3nc4
InChi:	InChI=1S/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/t13-,15-,16-,19-/m1/s1
Definition date:	2014-07-29
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine

ZP1

ZP1
Name:	(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid
Formula:	C18 H31 N4 O13 P3 S
SMILES:	CCO[P](O)(=O)[C](O)(CCC(O)=O)[CH]1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/C18H31N4O13P3S/c1-4-33-36(26,27)18(25,7-5-15(23)24)17-22(10-13-9-20-12(3)21-16(13)19)11(2)14(39-17)6-8-34-38(31,32)35-37(28,29)30/h9,17,25H,4-8,10H2,1-3H3,(H,23,24)(H,26,27)(H,31,32)(H2,19,20,21)(H2,28,29,30)/t17-,18+/m1/s1
Definition date:	2019-03-16
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid

JGE

JGE
Name:	(R)-Ketoprofen
Formula:	C16 H14 O3
SMILES:	C[CH](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
InChi:	InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m1/s1
Definition date:	2019-02-20
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	(2~{R})-2-[3-(phenylcarbonyl)phenyl]propanoic acid

JQ5

JQ5
Name:	4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-butanoic acid
Formula:	C6 H11 O6 P
SMILES:	CCO[P](O)(=O)C(=O)CCC(O)=O
InChi:	InChI=1S/C6H11O6P/c1-2-12-13(10,11)6(9)4-3-5(7)8/h2-4H2,1H3,(H,7,8)(H,10,11)
Definition date:	2019-03-16
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanylidene-butanoic acid

JSQ

JSQ
Name:	2-fluoro-ATP
Formula:	C10 H15 F N5 O13 P3
SMILES:	Nc1nc(F)nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C10H15FN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
Definition date:	2019-03-25
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-fluoranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

JTE

JTE
Name:	(2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid
Formula:	C17 H17 F O2
SMILES:	C[CH](C(O)=O)c1ccc(c(F)c1)c2cc(C)cc(C)c2
InChi:	InChI=1S/C17H17FO2/c1-10-6-11(2)8-14(7-10)15-5-4-13(9-16(15)18)12(3)17(19)20/h4-9,12H,1-3H3,(H,19,20)/t12-/m1/s1
Definition date:	2019-03-26
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	(2~{R})-2-[4-(3,5-dimethylphenyl)-3-fluoranyl-phenyl]propanoic acid

JTK

JTK
Name:	(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]propanoic acid
Formula:	C15 H11 Cl2 F O2
SMILES:	C[CH](C(O)=O)c1ccc(c(F)c1)c2cc(Cl)cc(Cl)c2
InChi:	InChI=1S/C15H11Cl2FO2/c1-8(15(19)20)9-2-3-13(14(18)6-9)10-4-11(16)7-12(17)5-10/h2-8H,1H3,(H,19,20)/t8-/m1/s1
Definition date:	2019-03-26
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	(2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]propanoic acid

JTN

JTN
Name:	1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid
Formula:	C16 H11 Cl2 F O2
SMILES:	OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc(Cl)c3
InChi:	InChI=1S/C16H11Cl2FO2/c17-11-5-9(6-12(18)8-11)13-2-1-10(7-14(13)19)16(3-4-16)15(20)21/h1-2,5-8H,3-4H2,(H,20,21)
Definition date:	2019-03-27
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid

LB5

LB5
Name:	~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide
Formula:	C26 H32 N6 O3 S
SMILES:	Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[CH](CCC4CCCCC4)C(N)=O
InChi:	InChI=1S/C26H32N6O3S/c1-17-7-5-6-10-21(17)32-16-19(13-30-32)25(34)29-15-23-28-14-22(36-23)26(35)31-20(24(27)33)12-11-18-8-3-2-4-9-18/h5-7,10,13-14,16,18,20H,2-4,8-9,11-12,15H2,1H3,(H2,27,33)(H,29,34)(H,31,35)/t20-/m0/s1
Definition date:	2019-08-02
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide

LB8

LB8
Name:	~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
Formula:	C29 H32 F3 N5 O3
SMILES:	Cc1ccc(cc1NC(=O)c2cnn(c3ccccc3)c2C(F)(F)F)C(=O)N[CH](CCC4CCCCC4)C(N)=O
InChi:	InChI=1S/C29H32F3N5O3/c1-18-12-14-20(27(39)35-23(26(33)38)15-13-19-8-4-2-5-9-19)16-24(18)36-28(40)22-17-34-37(25(22)29(30,31)32)21-10-6-3-7-11-21/h3,6-7,10-12,14,16-17,19,23H,2,4-5,8-9,13,15H2,1H3,(H2,33,38)(H,35,39)(H,36,40)/t23-/m0/s1
Definition date:	2019-08-02
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

LBB

LBB
Name:	~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
Formula:	C29 H35 N5 O3
SMILES:	Cc1ccc(cc1NC(=O)c2cnn(c2)c3ccccc3C)C(=O)N[CH](CCC4CCCCC4)C(N)=O
InChi:	InChI=1S/C29H35N5O3/c1-19-12-14-22(28(36)32-24(27(30)35)15-13-21-9-4-3-5-10-21)16-25(19)33-29(37)23-17-31-34(18-23)26-11-7-6-8-20(26)2/h6-8,11-12,14,16-18,21,24H,3-5,9-10,13,15H2,1-2H3,(H2,30,35)(H,32,36)(H,33,37)/t24-/m0/s1
Definition date:	2019-08-02
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	~{N}-[5-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]-2-methyl-phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

LBE

LBE
Name:	5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Formula:	C27 H33 N5 O2
SMILES:	Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)NCCCC3CCCCC3)c4ccccc4
InChi:	InChI=1S/C27H33N5O2/c28-25-24(19-31-32(25)23-11-5-2-6-12-23)27(34)30-18-21-13-15-22(16-14-21)26(33)29-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18,28H2,(H,29,33)(H,30,34)
Definition date:	2019-08-02
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	5-azanyl-~{N}-[[4-(3-cyclohexylpropylcarbamoyl)phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

LO8

LO8
Name:	(2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide
Formula:	C16 H23 N3 O2
SMILES:	C[C]1(CN(CCN1)C2COC2)C(=O)NCc3ccccc3
InChi:	InChI=1S/C16H23N3O2/c1-16(12-19(8-7-18-16)14-10-21-11-14)15(20)17-9-13-5-3-2-4-6-13/h2-6,14,18H,7-12H2,1H3,(H,17,20)/t16-/m0/s1
Definition date:	2019-08-29
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	(2~{S})-2-methyl-4-(oxetan-3-yl)-~{N}-(phenylmethyl)piperazine-2-carboxamide

MWM

MWM
Name:	4-fluoro-2-methylphenol
Formula:	C7 H7 F O
SMILES:	Cc1c(O)ccc(c1)F
InChi:	InChI=1S/C7H7FO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
Definition date:	2019-04-23
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	4-fluoro-2-methylphenol

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